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CAS 136116-84-2
PharmaCompass
CAS 136116-84-2
Also known as: 136116-84-2, Methanetricarboxylic acid, (5-benzoyl-1h-pyrrol-2-yl)-, triethyl ester, Triethyl (5-benzoyl-1h-pyrrol-2-yl)methanetricarboxylate, 2-benzoylpyrrole methanetricarboxylic acid 1,1,1-triethyl ester, Acmc-20mw0v, Ctk0b9580
Molecular Formula
C21H23NO7
Molecular Weight
401.415  g/mol
InChI Key
OCRWZUNHMLTTST-UHFFFAOYSA-N

1 2D Structure

CAS 136116-84-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
triethyl (5-benzoyl-1H-pyrrol-2-yl)methanetricarboxylate
2.1.2 InChI
InChI=1S/C21H23NO7/c1-4-27-18(24)21(19(25)28-5-2,20(26)29-6-3)16-13-12-15(22-16)17(23)14-10-8-7-9-11-14/h7-13,22H,4-6H2,1-3H3
2.1.3 InChI Key
OCRWZUNHMLTTST-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C(C1=CC=C(N1)C(=O)C2=CC=CC=C2)(C(=O)OCC)C(=O)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 136116-84-2

2. Methanetricarboxylic Acid, (5-benzoyl-1h-pyrrol-2-yl)-, Triethyl Ester

3. Triethyl (5-benzoyl-1h-pyrrol-2-yl)methanetricarboxylate

4. 2-benzoylpyrrole Methanetricarboxylic Acid 1,1,1-triethyl Ester

5. Acmc-20mw0v

6. Ctk0b9580

7. Dtxsid60454085

8. Zinc77272235

9. Akos022180942

10. Ak-58534

11. Aj-122634

12. Kb-208580

13. Ft-0662491

14. Triethyl (5-benzoylpyrrol-2-yl)-methanetricarboxylate

15. (5-benzoyl-1h-pyrrol-2-yl)methanetricarboxylic Acid Triethyl Ester

16. 5-benzoyl-1h-pyrrol-2-ylmethanetricarboxylic Acid Triethyl Ester

17. (5-benzoyl-1h-pyrrol-2-yl)-methanetricarboxylic Acid 1,1,1-triethyl Ester

18. Methanetricarboxylic Acid,(5-benzoyl-1h-pyrrol-2-yl)-,triethyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 401.415 g/mol
Molecular Formula C21H23NO7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass401.147 g/mol
Monoisotopic Mass401.147 g/mol
Topological Polar Surface Area112 A^2
Heavy Atom Count29
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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